ArticleJournal of chemical theory and computation2026
Unraveling Charge and Energy Transfer in a Singlet Fission Donor-Acceptor Complex: An
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Singlet fission is a photophysical process in organic molecules that generates two triplet electronic states from an excited singlet electronic state. Molecules exhibiting singlet fission can multiply charge carriers and thus have the potential to enhance the performance of solar cells beyond the Shockley-Queisser limit by reducing thermalization losses. However, in order to implement singlet fission for applications in photovoltaics, it is essential to understand how charge or energy can be harvested from triplet excitons. In this work, we investigate these processes in a prototypical donor-acceptor complex consisting of a bis(diazadiborine)-based chromophore as a singlet fission-active donor and tetracyanoquinodimethane as an acceptor molecule. Using a combined approach of high-level
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